2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C30H33N3O4S — CID 40860178

IUPAC2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)c12
InChIInChI=1S/C30H33N3O4S/c1-18(2)22-12-9-13-23(19(3)4)26(22)32-24(34)16-33-17-31-28-25(29(33)35)20(5)27(38-28)30(36)37-15-14-21-10-7-6-8-11-21/h6-13,17-19H,14-16H2,1-5H3,(H,32,34)
InChIKeyBDHPUXWJEGFDLA-UHFFFAOYSA-N
MW531.68 g/mol
LogP6.05
Rot. Bonds9

About 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40860178) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40860178
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)c12
InChIInChI=1S/C30H33N3O4S/c1-18(2)22-12-9-13-23(19(3)4)26(22)32-24(34)16-33-17-31-28-25(29(33)35)20(5)27(38-28)30(36)37-15-14-21-10-7-6-8-11-21/h6-13,17-19H,14-16H2,1-5H3,(H,32,34)
InChIKeyBDHPUXWJEGFDLA-UHFFFAOYSA-N
XLogP6.05
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenylethyl 3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860175
2-phenylethyl 5-methyl-4-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44639500
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
2-phenylethyl 3-[2-[[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 28528248
2-phenoxyethyl 3-(2-anilino-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862316
2-methoxyethyl 3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 2075746
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
2-phenylethyl 3-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44644517
2-phenoxyethyl 3-[2-(4-ethoxyanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862455
2-phenoxyethyl 5-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40862447
2-phenylethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860086

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40860178) is 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2ncn(CC(=O)Nc3c(C(C)C)cccc3C(C)C)c(=O)c12.
What is the InChIKey of 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BDHPUXWJEGFDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-18(2)22-12-9-13-23(19(3)4)26(22)32-24(34)16-33-17-31-28-25(29(33)35)20(5)27(38-28)30(36)37-15-14-21-10-7-6-8-11-21/h6-13,17-19H,14-16H2,1-5H3,(H,32,34).
What are the key properties of 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40860178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).